(1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol

C10H13ClO2 — CID 122579159

IUPAC(1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol
SMILESC[C@H](CO)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C10H13ClO2/c1-7(6-12)10(13)8-2-4-9(11)5-3-8/h2-5,7,10,12-13H,6H2,1H3/t7-,10+/m1/s1
InChIKeyBCCTWIMRPPTOKU-XCBNKYQSSA-N
MW200.66 g/mol
LogP2.00
Rot. Bonds3

About (1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol

(1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol (PubChem CID 122579159) has the molecular formula C10H13ClO2 and a molecular weight of 200.66 g/mol. Its IUPAC name is (1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name(1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol
PubChem CID122579159
Molecular FormulaC10H13ClO2
Molecular Weight200.66 g/mol
Exact Mass200.06
IUPAC Name(1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol
SMILESC[C@H](CO)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C10H13ClO2/c1-7(6-12)10(13)8-2-4-9(11)5-3-8/h2-5,7,10,12-13H,6H2,1H3/t7-,10+/m1/s1
InChIKeyBCCTWIMRPPTOKU-XCBNKYQSSA-N
XLogP2.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.66
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-1-(4-propan-2-ylphenyl)propane-1,3-diol
CID 91250874
(2R)-1-(4-chlorophenyl)propane-1,2-diol
CID 132594901
1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 588012
1-(4-chlorophenyl)-2-(methylamino)propan-1-ol
CID 58497080
2-amino-1-(4-chlorophenyl)-3-methylbutan-1-ol
CID 73115423
(1S)-2,2-dichloro-1-(4-chlorophenyl)ethanol
CID 129405029
acetic acid;1,2-bis(4-chlorophenyl)ethane-1,2-diol
CID 71336866
(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoic acid
CID 68768818
1-(4-chlorophenyl)pentane-1,2-diol
CID 103454768
(1R,2R)-1-(4-chlorophenyl)-2-methylbut-3-en-1-ol
CID 14870787
2-(butan-2-ylamino)-1-(4-chlorophenyl)propan-1-ol
CID 82312960
2-[1-(4-chlorophenyl)ethylamino]propane-1,3-diol
CID 65315422

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol?
The IUPAC name of (1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol (CID 122579159) is (1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol.
What is the SMILES notation for (1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol?
The canonical SMILES for (1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol is C[C@H](CO)[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol?
The InChIKey is BCCTWIMRPPTOKU-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H13ClO2/c1-7(6-12)10(13)8-2-4-9(11)5-3-8/h2-5,7,10,12-13H,6H2,1H3/t7-,10+/m1/s1.
What are the key properties of (1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol?
(1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol has a molecular weight of 200.66 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-(4-chlorophenyl)-2-methylpropane-1,3-diol is sourced from PubChem (CID 122579159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).